bis(1H-imidazol-3-ium);sulfate

C6H10N4O4S — CID 68738637

IUPACbis(1H-imidazol-3-ium);sulfate
SMILESO=S(=O)([O-])[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/2C3H4N2.H2O4S/c2*1-2-5-3-4-1;1-5(2,3)4/h2*1-3H,(H,4,5);(H2,1,2,3,4)
InChIKeyRMYXXJKVVYQPLG-UHFFFAOYSA-N
MW234.24 g/mol
LogP-1.68
Rot. Bonds

About bis(1H-imidazol-3-ium);sulfate

bis(1H-imidazol-3-ium);sulfate (PubChem CID 68738637) has the molecular formula C6H10N4O4S and a molecular weight of 234.24 g/mol. Its IUPAC name is bis(1H-imidazol-3-ium);sulfate.

Molecular Properties

Compound Namebis(1H-imidazol-3-ium);sulfate
PubChem CID68738637
Molecular FormulaC6H10N4O4S
Molecular Weight234.24 g/mol
Exact Mass234.04
IUPAC Namebis(1H-imidazol-3-ium);sulfate
SMILESO=S(=O)([O-])[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/2C3H4N2.H2O4S/c2*1-2-5-3-4-1;1-5(2,3)4/h2*1-3H,(H,4,5);(H2,1,2,3,4)
InChIKeyRMYXXJKVVYQPLG-UHFFFAOYSA-N
XLogP-1.68
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,2'-Biimidazole
CID 101463
Bis(2-amino-1H-imidazole) sulphate
CID 135136
1,1'-sulphonylbis-1H-imidazole
CID 81609
3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate
CID 24895132
Methanesulfonic acid--1H-imidazole (1/1)
CID 12911075
1H-imidazole;imidazole-1-sulfonic acid
CID 275085
1,8-Di-(2-imidazoyl)-2,7-diazoctadiene-1,7-(N,N',N'',N''')-Cu(II)diperchlorate
CID 133980
dichlorobis(azomycin)platinum II
CID 163594
1-Methyl-1H,1'H-2,2'-biimidazole
CID 15801525
bis(1H-imidazol-3-yl)silver
CID 468680
1H-Imidazol-3-ium;oxido-(oxido(dioxo)chromio)oxy-dioxochromium
CID 2733479
Bis-(imidazol-2-YL)-methane
CID 12365389

Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-3-ium);sulfate?
The IUPAC name of bis(1H-imidazol-3-ium);sulfate (CID 68738637) is bis(1H-imidazol-3-ium);sulfate.
What is the SMILES notation for bis(1H-imidazol-3-ium);sulfate?
The canonical SMILES for bis(1H-imidazol-3-ium);sulfate is O=S(=O)([O-])[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1.
What is the InChIKey of bis(1H-imidazol-3-ium);sulfate?
The InChIKey is RMYXXJKVVYQPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4N2.H2O4S/c2*1-2-5-3-4-1;1-5(2,3)4/h2*1-3H,(H,4,5);(H2,1,2,3,4).
What are the key properties of bis(1H-imidazol-3-ium);sulfate?
bis(1H-imidazol-3-ium);sulfate has a molecular weight of 234.24 g/mol, XLogP of -1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-3-ium);sulfate is sourced from PubChem (CID 68738637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).